methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate

C11H12O2S — CID 101415390

IUPACmethyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate
SMILESCC#Cc1ccc(CCC(=O)OC)s1
InChIInChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3
InChIKeyUOKDPAAQNNWFSY-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.23
Rot. Bonds3

About methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate

methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate (PubChem CID 101415390) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate
PubChem CID101415390
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate
SMILESCC#Cc1ccc(CCC(=O)OC)s1
InChIInChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3
InChIKeyUOKDPAAQNNWFSY-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate?
The IUPAC name of methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate (CID 101415390) is methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate is CC#Cc1ccc(CCC(=O)OC)s1.
What is the InChIKey of methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate?
The InChIKey is UOKDPAAQNNWFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate?
methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate has a molecular weight of 208.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-prop-1-ynylthiophen-2-yl)propanoate is sourced from PubChem (CID 101415390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).